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13472-59-8 molecular structure
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3-bromo-2-methoxypyridine

ChemBase ID: 68556
Molecular Formular: C6H6BrNO
Molecular Mass: 188.02194
Monoisotopic Mass: 186.96327582
SMILES and InChIs

SMILES:
c1(c(cccn1)Br)OC
Canonical SMILES:
COc1ncccc1Br
InChI:
InChI=1S/C6H6BrNO/c1-9-6-5(7)3-2-4-8-6/h2-4H,1H3
InChIKey:
PORGLLGXCAQORO-UHFFFAOYSA-N

Cite this record

CBID:68556 http://www.chembase.cn/molecule-68556.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-2-methoxypyridine
IUPAC Traditional name
3-bromo-2-methoxypyridine
Synonyms
3-Bromo-2-methoxypyridine
3-Bromo-2-methoxypyridine
3-溴-2-甲氧基吡啶
CAS Number
13472-59-8
MDL Number
MFCD03095349
PubChem SID
162034287
PubChem CID
12533390

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9610814  LogD (pH = 7.4) 1.9611119 
Log P 1.9611123  Molar Refractivity 38.3006 cm3
Polarizability 14.862003 Å3 Polar Surface Area 22.12 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
70-73°C/3mm expand Show data source
Flash Point
199.4 °F expand Show data source
93 °C expand Show data source
93.3°C expand Show data source
93°C(199°F) expand Show data source
Density
1.58 expand Show data source
1.5856 g/mL at 25 °C expand Show data source
1.59 expand Show data source
Refractive Index
1.5650 expand Show data source
n20/D 1.566 expand Show data source
Storage Warning
Harmful/Irritant/Corrosive/Light Sensitive/Moisture Sensitive/Store under Argon expand Show data source
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
36/38 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
H315-H319-H227 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C6H6BrNO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 687413 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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